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CHEMDIV-ZINC04907358

 MMsINC code: MMs00963338
Type: Neutral
Formula: C21H22N4O3
SMILES:   O1CCCC1CNC(=O)CN1N=C(c2c(cccc2)C1=O)Cc1cccnc1
InChI:   InChI=1/C21H22N4O3/c26-20(23-13-16-6-4-10-28-16)14-25-21(27)18-8-2-1-7-17(18)19(24-25)11-15-5-3-9-22-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.52428  SlogP: 1.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648202  Sterimol/B1: 2.71989  Sterimol/B2: 3.65497  Sterimol/B3: 4.49487
  Sterimol/B4: 9.13008  Sterimol/L: 17.5218 
 
 Surface and Volume Properties
  Accessible surface: 669.248  Positive charged surface: 479.778  Negative charged surface: 189.47  Volume: 360.5
  Hydrophobic surface: 559.937  Hydrophilic surface: 109.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.